Ligand profile

FOM

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4385 — glycerate kinase I

Via homolog UniProt P77364 Formula C₄H₁₀NO₅P
Mol. weight 183.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FOM
UniProt (similar protein)
P77364
Target protein
VK055_4385

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 183.10 Da
LogP (Crippen) -0.60
H-bond donors 3
H-bond acceptors 3
TPSA 98.07 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 0.75
Formula C₄H₁₀NO₅P

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 98.1
  • −1 ≤ LogP ≤ 5 -0.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 183.1
  • LogP ≤ 5 -0.60
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 98.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CN(C=O)O)CP(=O)(O)O
InChI 
InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)
InChIKey 
GJXWDTUCERCKIX-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Binding sites
PF02595

External resources

Open this ligand in third-party databases and cheminformatics tools.